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Tb12Pr2Th

Alexandria ALEX

Alex-ID: agm005807582 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Tb12Pr2Th
Alex-ID
agm005807582
Elements
3
Sites
30
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
1,006.67
ų
Cell a
6.7405
Å
Cell b
6.7405
Å
Cell c
24.8848
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Pr2Th
Tb
24.00 · 80.0%
Pr
4.00 · 13.3%
Th
2.00 · 6.7%

Energy & Stability

Energy above hull
0.1795
eV/atom
Formation energy
0.1744
eV/atom
Corrected total energy
-139.9249
eV
Raw total energy
-139.9249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
45.0956
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

AB2C12_76_spg47

Decomposition

Tb5Pr Tb2Th

Computed at

2023-07-17 20:01:44.486649

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005807582).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005807582
data_agm005807582
_cell_length_a     6.74047
_cell_length_b     6.74047
_cell_length_c     24.88479
_cell_angle_alpha  90.00111
_cell_angle_beta   90.00110
_cell_angle_gamma  117.07979
_cell_volume       1006.66835
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.50000 0.50000 0.80192 1.00000
  Tb2 Tb 1.00000 1.00000 0.80192 1.00000
  Tb3 Tb 0.75000 0.75001 0.92453 1.00000
  Tb4 Tb 0.24998 0.74998 0.87580 1.00000
  Tb5 Tb 1.00000 1.00000 0.32658 1.00000
  Tb6 Tb 0.25002 0.75002 0.12420 1.00000
  Tb7 Tb 0.74971 0.24971 0.58445 1.00000
  Tb8 Tb 0.50000 0.50000 0.32658 1.00000
  Tb9 Tb 0.25001 0.25000 0.92453 1.00000
  Tb10 Tb 0.75000 0.74999 0.07547 1.00000
  Tb11 Tb 0.24964 0.25034 0.56248 1.00000
  Tb12 Tb 0.75029 0.25029 0.41555 1.00000
  Tb13 Tb 0.00000 0.00000 0.67342 1.00000
  Tb14 Tb 0.25036 0.24966 0.43752 1.00000
  Tb15 Tb 0.24999 0.25000 0.07547 1.00000
  Tb16 Tb 0.74966 0.75036 0.43752 1.00000
  Tb17 Tb 0.75034 0.74964 0.56248 1.00000
  Tb18 Tb 0.00000 0.00000 0.19808 1.00000
  Tb19 Tb 0.25029 0.75029 0.58445 1.00000
  Tb20 Tb 0.50000 0.50000 0.67342 1.00000
  Tb21 Tb 0.75001 0.25001 0.87580 1.00000
  Tb22 Tb 0.50000 0.50000 0.19808 1.00000
  Tb23 Tb 0.24971 0.74971 0.41555 1.00000
  Tb24 Tb 0.74999 0.24999 0.12420 1.00000
  Pr1 Pr 0.50000 1.00000 0.26829 1.00000
  Pr2 Pr 1.00000 0.50000 0.26812 1.00000
  Pr3 Pr 0.00000 0.50000 0.73171 1.00000
  Pr4 Pr 0.50000 0.00000 0.73188 1.00000
  Th1 Th 0.50000 1.00000 1.00000 1.00000
  Th2 Th 0.00000 0.50000 0.00000 1.00000
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